ACCESSION: MSBNK-Eawag-EQ01121506
RECORD_TITLE: Chlorfluazuron; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11215

CH$NAME: Chlorfluazuron
CH$NAME: N-[[3,5-dichloro-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₉Cl₃F₅N₃O₃
CH$EXACT_MASS: 538.9630
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
CH$IUPAC: InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
CH$LINK: CAS 71422-67-8
CH$LINK: CHEBI 39370
CH$LINK: KEGG C18426
CH$LINK: PUBCHEM CID:91708
CH$LINK: INCHIKEY UISUNVFOGSJSKD-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82810

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-572
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.243 min

MS$FOCUSED_ION: BASE_PEAK 539.9705
MS$FOCUSED_ION: PRECURSOR_M/Z 539.9702
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1

PK$SPLASH: splash10-0abi-0900000000-59f518aecba4664dba18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 2 63.0229 -0.66
  66.9745 CHClF+ 1 66.9745 -0.76
  68.9946 CF3+ 1 68.9947 -1.31
  72.9839 C3H2Cl+ 1 72.984 -0.64
  75.0041 C3HF2+ 1 75.0041 -0.34
  76.0182 C5H2N+ 1 76.0182 0.35
  84.9652 CClF2+ 1 84.9651 0.62
  90.9744 C3HClF+ 1 90.9745 -1.87
  97.9794 C4HClN+ 1 97.9792 2.06
  106.9449 C3HCl2+ 1 106.945 -0.75
  107.0099 C4H2F3+ 1 107.0103 -3.59
  108.9651 C3ClF2+ 1 108.9651 -0.08
  109.9791 C5HClN+ 1 109.9792 -0.78
  110.9872 C5H2ClN+ 2 110.987 1.51
  111.9947 C5H3ClN+ 3 111.9949 -0.93
  113.0197 C6H3F2+ 2 113.0197 -0.39
  114.0149 C5H2F2N+ 1 114.015 -0.41
  123.9949 C6H3ClN+ 3 123.9949 0.18
  129.9855 C5H2ClFN+ 2 129.9854 0.22
  137.9739 C6HClNO+ 1 137.9741 -1.76
  139.9898 C6H3ClNO+ 6 139.9898 0.27
  140.0302 C7H4F2N+ 1 140.0306 -2.79
  141.0262 C6H3F2N2+ 1 141.0259 2.46
  149.9918 C5H3ClF2N+ 4 149.9917 1.15
  152.9716 C5HClF3+ 2 152.9713 1.4
  157.9803 C6H2ClFNO+ 3 157.9803 -0.05
  158.0405 C7H6F2NO+ 2 158.0412 -4.29
  158.9638 C6H3Cl2N+ 5 158.9637 0.47
  159.9764 C6HClF2N+ 2 159.976 2.34
  167.9828 C5F4O2+ 3 167.9829 -0.36
  168.9898 C5H3ClF3N+ 3 168.9901 -1.8
  174.9587 C6H3Cl2NO+ 6 174.9586 0.22
  176.9741 C6H5Cl2NO+ 7 176.9743 -0.88
  179.9824 C6H2ClF3N+ 2 179.9822 0.98
  186.9588 C7H3Cl2NO+ 6 186.9586 0.77
  197.9929 C6H4ClF3NO+ 7 197.9928 0.43
  202.9538 C7H3Cl2NO2+ 5 202.9535 1.13
  221.0317 C11H4F3N2+ 2 221.0321 -1.66
  249.0271 C12H4F3N2O+ 5 249.027 0.28
  256.0009 C2H10Cl2F4N2O3+ 5 255.9999 3.93
  271.9722 C8H3ClF4NO3+ 7 271.9732 -3.54
  283.9969 C14H8Cl2F2+ 8 283.9966 1.03
  313.0002 C7H9Cl2F4N3O2+ 9 313.0002 -0.27
  346.96 C10H7Cl3F3N3O+ 10 346.9601 -0.42
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  63.0229 84736.9 72
  66.9745 73688.2 62
  68.9946 72956.6 62
  72.9839 37463.7 31
  75.0041 60134.2 51
  76.0182 23520.9 20
  84.9652 108437.3 92
  90.9744 66619.3 56
  97.9794 28319.1 24
  106.9449 55980.6 47
  107.0099 31090.3 26
  108.9651 148787.8 126
  109.9791 87183.2 74
  110.9872 37116.9 31
  111.9947 55631.8 47
  113.0197 71956.3 61
  114.0149 51389 43
  123.9949 1137677.5 969
  129.9855 40517.3 34
  137.9739 65726.6 56
  139.9898 65921.3 56
  140.0302 87367.2 74
  141.0262 574711.4 489
  149.9918 44958.9 38
  152.9716 62130.6 52
  157.9803 158365.8 134
  158.0405 42368.3 36
  158.9638 979405.9 834
  159.9764 429840.4 366
  167.9828 43155.6 36
  168.9898 25346.1 21
  174.9587 148069.7 126
  176.9741 36758.1 31
  179.9824 466276.1 397
  186.9588 1172349.2 999
  197.9929 266657.7 227
  202.9538 137023.9 116
  221.0317 51515.7 43
  249.0271 71062.1 60
  256.0009 61864 52
  271.9722 54147.1 46
  283.9969 87944 74
  313.0002 131981 112
  346.96 317201.9 270
//